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<p>The present work reports a comprehensive comparative study of Pb-and Mg-doped CuO thin films elaborated by a sol–gel spin-coating method and analyzed by structural, optical, surface, and morphological characterization combined with numerical SCAPS-1D simulation. Experimental findings revealed that Mg incorporation induces lattice contraction, enhanced transparency, improved crystallinity, and tunable wettability, whereas Pb doping promotes lattice expansion, stronger optical absorption, increased defect density, and a more pronounced hydrophobic character. These contrasting behaviors were systematically correlated with simulated device performance in CIGS-based heterojunction architectures, where Mg-doped CuO exhibited improved open-circuit voltage (Voc = 0.679&#xa0;V) and power-conversion efficiency (<i>η</i> = 15.7%) due to reduced interface recombination and optimized band alignment, while Pb-doped CuO showed enhanced light-harvesting capability. The integrated experimental–numerical approach confirms that Mg acts as an effective dopant for transparent conducting oxide (TCO) and hole-transport applications, whereas Pb enhances optical absorption for potential absorber or protective coating layers. Furthermore, the synergistic correlation between structural order, surface wettability, and electronic performance provides fundamental insight into dopant-driven structure–property–device relationships, demonstrating a promising strategy for designing multifunctional CuO-based thin films for advanced optoelectronic and photovoltaic devices.</p>

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Comparative study of Pb- and Mg-doped CuO thin films for TCO applications: experimental analysis and SCAPS simulation

  • 期刊论文

  • 发表日期：

    2026年3月19日

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  • A. Bougharouat,
  • M. Bella,
  • S. Belhoua

摘要

The present work reports a comprehensive comparative study of Pb-and Mg-doped CuO thin films elaborated by a sol–gel spin-coating method and analyzed by structural, optical, surface, and morphological characterization combined with numerical SCAPS-1D simulation. Experimental findings revealed that Mg incorporation induces lattice contraction, enhanced transparency, improved crystallinity, and tunable wettability, whereas Pb doping promotes lattice expansion, stronger optical absorption, increased defect density, and a more pronounced hydrophobic character. These contrasting behaviors were systematically correlated with simulated device performance in CIGS-based heterojunction architectures, where Mg-doped CuO exhibited improved open-circuit voltage (Voc = 0.679 V) and power-conversion efficiency (η = 15.7%) due to reduced interface recombination and optimized band alignment, while Pb-doped CuO showed enhanced light-harvesting capability. The integrated experimental–numerical approach confirms that Mg acts as an effective dopant for transparent conducting oxide (TCO) and hole-transport applications, whereas Pb enhances optical absorption for potential absorber or protective coating layers. Furthermore, the synergistic correlation between structural order, surface wettability, and electronic performance provides fundamental insight into dopant-driven structure–property–device relationships, demonstrating a promising strategy for designing multifunctional CuO-based thin films for advanced optoelectronic and photovoltaic devices.